HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 10.330 | 12.241 | 7.980 | 90.00 | 96.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.400 | 12.057 | 8.011 | 90.00 | 96.27 | 90.00 | -674.697 eV | 0.43% | Download CIF |
| MACE-OFF | P21/c (14) | 10.293 | 12.228 | 7.653 | 90.00 | 96.68 | 90.00 | -80934.441 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 10.350 | 12.254 | 7.988 | 90.00 | 96.22 | 90.00 | -672.397 eV | 0.07% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.473 | 12.065 | 8.004 | 90.00 | 96.82 | 90.00 | -674.666 eV | 0.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.271 | 12.276 | 7.651 | 90.00 | 96.56 | 90.00 | -80934.438 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.384 | 12.324 | 7.944 | 90.00 | 96.26 | 90.00 | -672.393 eV | 0.28% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.